material

HfPd3

ID:

mp-11453

DOI:

10.17188/1187842


Tags: Hafnium palladium (1/3)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.888 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
12.77 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.001 250.6
Au (mp-81) <1 1 1> <0 0 1> 0.001 362.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.007 119.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.011 182.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.029 211.0
BN (mp-984) <0 0 1> <1 1 1> 0.037 191.0
Ag (mp-124) <1 1 1> <0 0 1> 0.041 362.0
GaN (mp-804) <1 0 0> <1 1 1> 0.071 286.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.086 263.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.092 27.8
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.094 298.2
C (mp-48) <0 0 1> <0 0 1> 0.100 83.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.109 194.9
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.110 298.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.113 194.9
AlN (mp-661) <1 1 1> <1 1 1> 0.118 286.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.119 27.8
AlN (mp-661) <0 0 1> <0 0 1> 0.124 111.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.130 263.7
InSb (mp-20012) <1 0 0> <1 0 0> 0.132 263.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.139 111.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.140 263.7
Si (mp-149) <1 1 0> <1 0 1> 0.149 298.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.154 316.4
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.156 298.2
Ni (mp-23) <1 0 0> <0 0 1> 0.160 194.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.163 52.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.172 316.4
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.175 286.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.180 362.0
Ni (mp-23) <1 1 0> <0 0 1> 0.192 139.2
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.195 334.2
Al (mp-134) <1 1 1> <0 0 1> 0.229 27.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.264 316.4
Mg (mp-153) <1 1 1> <0 0 1> 0.270 362.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.275 182.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.281 211.0
Mg (mp-153) <1 0 0> <1 0 0> 0.298 263.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.301 158.2
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.303 222.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.326 334.2
KP(HO2)2 (mp-23959) <0 0 1> <1 0 1> 0.327 298.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.356 316.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.359 158.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.363 263.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.367 263.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.369 194.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.383 55.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.399 316.4
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.413 55.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
304 122 111 0 0 0
122 304 111 0 0 0
111 111 312 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 91
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.3 -1 0 0 0
-1.3 4.2 -1 0 0 0
-1 -1 3.9 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 11
Shear Modulus GV
85 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
84 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
85 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Pd Hf_pv
Final Energy/Atom
-7.2564 eV
Corrected Energy
-116.1022 eV
-116.1022 eV = -116.1022 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104254

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)